PC-Compounds ::= { { id { id cid 53383174 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 11, 13, 23, 38, 8, 10, 13, 11, 19, 41, 14, 16, 17, 22, 9, 11, 39, 12, 15, 14, 18, 17, 20, 16, 21, 22, 40, 23, 27, 26, 42, 24, 25, 29, 43, 28, 44, 45, 35, 31, 33, 32, 34, 28, 46, 30, 47, 48, 30, 49, 50, 36, 51, 36, 52, 53, 54, 55, 56, 57, 58, 37, 59, 60, 38, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 39, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -14817, 10, -4 }, { 15556, 10, -4 }, { 47836, 10, -4 }, { 5567, 10, -4 }, { -29148, 10, -4 }, { 26588, 10, -4 }, { 6145, 10, -4 }, { -5326, 10, -4 }, { -1012, 10, -4 }, { 5796, 10, -4 }, { -16832, 10, -4 }, { 9587, 10, -4 }, { 15378, 10, -4 }, { 16261, 10, -4 }, { -7964, 10, -4 }, { 26597, 10, -4 }, { 12874, 10, -4 }, { -411, 10, -3 }, { -41995, 10, -4 }, { 16824, 10, -4 }, { 1668, 10, -3 }, { -402, 10, -3 }, { 37954, 10, -4 }, { -51294, 10, -4 }, { -45361, 10, -4 }, { -3589, 10, -4 }, { 23404, 10, -4 }, { 6802, 10, -4 }, { 2731, 10, -3 }, { 30601, 10, -4 }, { -63959, 10, -4 }, { -58024, 10, -4 }, { -47989, 10, -4 }, { -35619, 10, -4 }, { 40662, 10, -4 }, { -67322, 10, -4 }, { 53004, 10, -4 }, { 56956, 10, -4 }, { -8692, 10, -4 }, { -16201, 10, -4 }, { -29077, 10, -4 }, { -12587, 10, -4 }, { 14407, 10, -4 }, { 24794, 10, -4 }, { -9069, 10, -4 }, { -11341, 10, -4 }, { 26178, 10, -4 }, { 7227, 10, -4 }, { 32811, 10, -4 }, { 38752, 10, -4 }, { -71328, 10, -4 }, { -60787, 10, -4 }, { -56298, 10, -4 }, { -45861, 10, -4 }, { -39371, 10, -4 }, { -40892, 10, -4 }, { -29141, 10, -4 }, { -29571, 10, -4 }, { 34847, 10, -4 }, { -77181, 10, -4 }, { 58357, 10, -4 }, { 65534, 10, -4 } }, y { { -5918, 10, -4 }, { 5726, 10, -4 }, { -20781, 10, -4 }, { -6011, 10, -4 }, { 1272, 10, -4 }, { -2457, 10, -3 }, { 43843, 10, -4 }, { 3551, 10, -4 }, { 17716, 10, -4 }, { -17829, 10, -4 }, { -852, 10, -4 }, { 23913, 10, -4 }, { -3631, 10, -4 }, { -26909, 10, -4 }, { 24569, 10, -4 }, { -13778, 10, -4 }, { 37167, 10, -4 }, { -20745, 10, -4 }, { -1536, 10, -4 }, { 17244, 10, -4 }, { -38742, 10, -4 }, { 37502, 10, -4 }, { -11461, 10, -4 }, { 8745, 10, -4 }, { -14583, 10, -4 }, { -32553, 10, -4 }, { 43318, 10, -4 }, { -41566, 10, -4 }, { 23637, 10, -4 }, { 3669, 10, -3 }, { 5979, 10, -4 }, { -17351, 10, -4 }, { 22824, 10, -4 }, { -25812, 10, -4 }, { -1188, 10, -4 }, { -7069, 10, -4 }, { -4399, 10, -4 }, { -1641, 10, -3 }, { 3857, 10, -4 }, { 20596, 10, -4 }, { 8433, 10, -4 }, { -14261, 10, -4 }, { 7265, 10, -4 }, { -4584, 10, -3 }, { 43352, 10, -4 }, { -34719, 10, -4 }, { 53542, 10, -4 }, { -50762, 10, -4 }, { 18496, 10, -4 }, { 41764, 10, -4 }, { 13864, 10, -4 }, { -27462, 10, -4 }, { 29647, 10, -4 }, { 23557, 10, -4 }, { 26421, 10, -4 }, { -35374, 10, -4 }, { -26576, 10, -4 }, { -24822, 10, -4 }, { 7678, 10, -4 }, { -9224, 10, -4 }, { 1325, 10, -4 }, { -22809, 10, -4 } }, z { { 1446, 10, -3 }, { 13526, 10, -4 }, { 15965, 10, -4 }, { -3973, 10, -4 }, { -2687, 10, -4 }, { -785, 10, -4 }, { 3801, 10, -4 }, { -5597, 10, -4 }, { -2547, 10, -4 }, { -11872, 10, -4 }, { 3455, 10, -4 }, { -9302, 10, -4 }, { 5617, 10, -4 }, { -9914, 10, -4 }, { 7312, 10, -4 }, { 6365, 10, -4 }, { -5762, 10, -4 }, { -21389, 10, -4 }, { 2538, 10, -4 }, { -19333, 10, -4 }, { -17428, 10, -4 }, { 10081, 10, -4 }, { 15587, 10, -4 }, { 4088, 10, -4 }, { 6141, 10, -4 }, { -28818, 10, -4 }, { -12476, 10, -4 }, { -26832, 10, -4 }, { -25885, 10, -4 }, { -2245, 10, -3 }, { 924, 10, -3 }, { 11291, 10, -4 }, { 32, 10, -3 }, { 4598, 10, -4 }, { 24323, 10, -4 }, { 12842, 10, -4 }, { 30461, 10, -4 }, { 2504, 10, -3 }, { -16013, 10, -4 }, { 13083, 10, -4 }, { -9919, 10, -4 }, { -23291, 10, -4 }, { -22785, 10, -4 }, { -15982, 10, -4 }, { 17699, 10, -4 }, { -36112, 10, -4 }, { -9974, 10, -4 }, { -32589, 10, -4 }, { -33708, 10, -4 }, { -27528, 10, -4 }, { 10515, 10, -4 }, { 14166, 10, -4 }, { 2433, 10, -4 }, { -10395, 10, -4 }, { 6019, 10, -4 }, { 3591, 10, -4 }, { 13372, 10, -4 }, { -4459, 10, -4 }, { 26319, 10, -4 }, { 16859, 10, -4 }, { 37897, 10, -4 }, { 265, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E900600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1426024, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60968, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 17482532480772686768", "10653451 467 18122605194374182353", "11297750 10 17551237263692103206", "11445158 3 18262224629400136837", "12058002 1 18196959719393424699", "12422481 6 18341598288121183042", "14028597 1 17114363300938266150", "140371 6 18268721510870963913", "14068700 675 17895189961689693864", "14955137 171 18411703218469919230", "15324884 4 18052238623517743550", "15775530 1 17406827385103774838", "15815584 197 18194953054996699711", "15927050 60 17836087045816177284", "17980427 23 18341037605942187895", "18365409 1 17416097677360880487", "18393751 57 18340468025176518786", "18681886 176 18270415978579892156", "19315092 285 15576095600189864240", "19319366 153 17755589578616068412", "1979834 28 18202568345676819651", "20600515 1 17970342612029363741", "21133665 82 17755606046544555820", "21927370 108 17822839885296088642", "23559900 14 18199204909906665927", "25019877 29 17631998807061603478", "255183 313 17844502514457309106", "3411729 13 18042978742356998053", "38695281 34 18126306348012421221", "394222 165 18190476036990241892", "44802255 64 12893644788764981424", "474144 1 18336830921403311124", "484985 159 15509650875340748418", "5104073 3 18188225294613932841", "7399639 24 17984971610184867234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74449, 10, -2 }, { 1141, 10, -2 }, { 583, 10, -2 }, { 281, 10, -2 }, { 1544, 10, -2 }, { 275, 10, -2 }, { 37, 10, -2 }, { -306, 10, -2 }, { -103, 10, -1 }, { -425, 10, -2 }, { 424, 10, -2 }, { -444, 10, -2 }, { -155, 10, -2 }, { -241, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1679909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 12, 7, 23, 21, 26, 11, 10, 16, 25, 17, 6, 19, 18, 8, 24, 29, 15, 9, 28, 27, 3, 1, 22, 20, 14, 2, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.57", "10 0.12", "11 0.57", "13 0.63", "14 0.18", "15 -0.15", "16 0.53", "17 0.31", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.16", "23 0.05", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.14", "34 0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.01", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.63", "60 0.15", "61 0.15", "62 0.15", "7 -0.62", "8 0.5", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 3 23 35 37 38 rings", "6 10 14 18 21 26 28 rings", "6 12 17 20 27 29 30 rings", "6 19 24 25 31 32 36 rings", "6 4 6 10 13 14 16 rings", "6 7 9 12 15 17 22 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }